2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate

C34H60N3O4+ — CID 54148453

IUPAC2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
SMILESC=C(COC(=O)NCCCCCCCCCCCCCCCCCC)COC(=O)NCCCCC[n+]1ccccc1
InChIInChI=1S/C34H59N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-35-33(38)40-30-32(2)31-41-34(39)36-26-21-18-22-27-37-28-23-19-24-29-37/h19,23-24,28-29H,2-18,20-22,25-27,30-31H2,1H3,(H-,35,36,38,39)/p+1
InChIKeyOGALUNSSDKLSQK-UHFFFAOYSA-O
MW574.87 g/mol
LogP8.41
Rot. Bonds27

About 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate

2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate (PubChem CID 54148453) has the molecular formula C34H60N3O4+ and a molecular weight of 574.87 g/mol. Its IUPAC name is 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate.

Molecular Properties

Compound Name2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
PubChem CID54148453
Molecular FormulaC34H60N3O4+
Molecular Weight574.87 g/mol
Exact Mass574.46
IUPAC Name2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
SMILESC=C(COC(=O)NCCCCCCCCCCCCCCCCCC)COC(=O)NCCCCC[n+]1ccccc1
InChIInChI=1S/C34H59N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-35-33(38)40-30-32(2)31-41-34(39)36-26-21-18-22-27-37-28-23-19-24-29-37/h19,23-24,28-29H,2-18,20-22,25-27,30-31H2,1H3,(H-,35,36,38,39)/p+1
InChIKeyOGALUNSSDKLSQK-UHFFFAOYSA-O
XLogP8.41
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.87
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
CID 67936942
[3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide
CID 70371607
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate
CID 23039608
[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide
CID 19779800
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
1-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
propyl N-octylcarbamate
CID 18951449

Frequently Asked Questions

What is the IUPAC name of 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate?
The IUPAC name of 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate (CID 54148453) is 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate.
What is the SMILES notation for 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate?
The canonical SMILES for 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate is C=C(COC(=O)NCCCCCCCCCCCCCCCCCC)COC(=O)NCCCCC[n+]1ccccc1.
What is the InChIKey of 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate?
The InChIKey is OGALUNSSDKLSQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H59N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-35-33(38)40-30-32(2)31-41-34(39)36-26-21-18-22-27-37-28-23-19-24-29-37/h19,23-24,28-29H,2-18,20-22,25-27,30-31H2,1H3,(H-,35,36,38,39)/p+1.
What are the key properties of 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate?
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate has a molecular weight of 574.87 g/mol, XLogP of 8.41, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate is sourced from PubChem (CID 54148453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).